1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethan-1-one

• ChemBase ID: 588596
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2ccccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cncn1)Cc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-24-17(12-26-14-20-13-21-26)22-23-19(24)16-7-9-25(10-8-16)18(27)11-15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3
• InChIKey: CSOLROKKOJVFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC Traditional name: 1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-phenylethanone
• Synonyms: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(phenylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.327531
• LogD (pH = 7.4): 0.3279002
• Log P: 0.3279049
• Molar Refractivity: 115.3029 cm^3
• Polarizability: 38.287346 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.42
• LOG S: -2.22
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5